Crystallography Open Database

Information card for entry 4514570

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Structure parameters

Formula	C65 H61 N5
Calculated formula	C65 H61 N5
SMILES	CC(c1ccc2c(c3c(ccc(c3)C(C)(C)C)n2c2c(c(ccc2)n2c3ccc(C(C)(C)C)cc3c3c2ccc(C(C)(C)C)c3)c2c(c(c3ccccc3)nc(c2C#N)c2ccccc2)C#N)c1)(C)C
Title of publication	Pyridine-Carbonitrile-Carbazole-Based Delayed Fluorescence Materials with Highly Congested Structures and Excellent OLED Performance.
Authors of publication	Jayakumar, Jayachandran; Wu, Tien-Lin; Huang, Min-Jie; Huang, Pei-Yun; Chou, Tsu-Yu; Lin, Hao-Wu; Cheng, Chien-Hong
Journal of publication	ACS applied materials & interfaces
Year of publication	2019
Journal volume	11
Journal issue	23
Pages of publication	21042 - 21048
a	13.0254 ± 0.0007 Å
b	13.0272 ± 0.0008 Å
c	16.4926 ± 0.001 Å
α	91.223 ± 0.003°
β	102.951 ± 0.002°
γ	106.442 ± 0.003°
Cell volume	2605 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0624
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1165
Weighted residual factors for all reflections included in the refinement	0.1239
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4514570.cif
219755	2019-10-28	cif/ Adding structures of 4514570 via cif-deposit CGI script.	4514570.cif